GENERAL INFO

Title: 000240057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -649.771656591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0083 2.1084 -4.0100 4.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5567 -81.3985 -87.7156 3.5755 0.0415 3.1021

JOB |

Energies

Energy Value Units
SCF Done: -649.771613507 Eh
Zero-point correction 0.250621 Eh
Thermal correction to Energy 0.265045 Eh
Thermal correction to Enthalpy 0.265989 Eh
Thermal correction to Gibbs Free Energy 0.207046 Eh
Sum of electronic and zero-point Energies -649.520993 Eh
Sum of electronic and thermal Energies -649.506569 Eh
Sum of electronic and thermal Enthalpies -649.505625 Eh
Sum of electronic and thermal Free Energies -649.564567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2107 3.0920 -3.3048 4.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3988 -83.6156 -85.8334 3.5584 1.0004 4.4898

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